(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone

C9H15N5O3S — CID 45497200

IUPAC(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1
InChIInChI=1S/C9H15N5O3S/c1-12-7-8(10-11-12)9(15)13-3-5-14(6-4-13)18(2,16)17/h7H,3-6H2,1-2H3
InChIKeyDHBVTKFSUBSGFO-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.47
Rot. Bonds2

About (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone (PubChem CID 45497200) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone
PubChem CID45497200
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1
InChIInChI=1S/C9H15N5O3S/c1-12-7-8(10-11-12)9(15)13-3-5-14(6-4-13)18(2,16)17/h7H,3-6H2,1-2H3
InChIKeyDHBVTKFSUBSGFO-UHFFFAOYSA-N
XLogP-1.47
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone (CID 45497200) is (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone?
The InChIKey is DHBVTKFSUBSGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-12-7-8(10-11-12)9(15)13-3-5-14(6-4-13)18(2,16)17/h7H,3-6H2,1-2H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone has a molecular weight of 273.32 g/mol, XLogP of -1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 45497200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).